USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 67 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASP N :NH3+ -152:sc= 0.0344 (180deg=-0.236) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 26:sc= 0.54! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.805 4.042 4.960 1.00 0.00 N ATOM 2 CA ASP A 1 -1.558 4.095 4.216 1.00 0.00 C ATOM 3 C ASP A 1 -1.858 4.380 2.744 1.00 0.00 C ATOM 4 O ASP A 1 -3.019 4.432 2.342 1.00 0.00 O ATOM 5 CB ASP A 1 -0.809 2.765 4.298 1.00 0.00 C ATOM 6 CG ASP A 1 -0.855 2.078 5.666 1.00 0.00 C ATOM 7 OD1 ASP A 1 -0.089 2.522 6.547 1.00 0.00 O ATOM 8 OD2 ASP A 1 -1.655 1.129 5.798 1.00 0.00 O ATOM 0 H1 ASP A 1 -2.633 4.322 5.947 1.00 0.00 H new ATOM 0 H2 ASP A 1 -3.493 4.693 4.531 1.00 0.00 H new ATOM 0 H3 ASP A 1 -3.183 3.073 4.936 1.00 0.00 H new ATOM 0 HA ASP A 1 -0.941 4.882 4.650 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -1.224 2.086 3.553 1.00 0.00 H new ATOM 0 HB3 ASP A 1 0.233 2.935 4.029 1.00 0.00 H new ATOM 13 N ARG A 2 -0.791 4.554 1.977 1.00 0.00 N ATOM 14 CA ARG A 2 -0.926 4.833 0.558 1.00 0.00 C ATOM 15 C ARG A 2 -0.471 3.625 -0.265 1.00 0.00 C ATOM 16 O ARG A 2 -1.290 2.938 -0.872 1.00 0.00 O ATOM 17 CB ARG A 2 -0.102 6.056 0.155 1.00 0.00 C ATOM 18 CG ARG A 2 -0.387 6.455 -1.297 1.00 0.00 C ATOM 19 CD ARG A 2 0.607 5.791 -2.251 1.00 0.00 C ATOM 20 NE ARG A 2 1.977 6.286 -1.982 1.00 0.00 N ATOM 21 CZ ARG A 2 2.968 6.280 -2.884 1.00 0.00 C ATOM 22 NH1 ARG A 2 2.748 5.805 -4.117 1.00 0.00 N ATOM 23 NH2 ARG A 2 4.179 6.748 -2.550 1.00 0.00 N ATOM 0 H ARG A 2 0.171 4.507 2.312 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.978 5.038 0.359 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.334 6.890 0.817 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.960 5.840 0.275 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -1.403 6.166 -1.565 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.327 7.539 -1.399 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.572 4.708 -2.129 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.331 6.005 -3.284 1.00 0.00 H new ATOM 0 HE ARG A 2 2.179 6.654 -1.052 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.826 5.448 -4.369 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.502 5.800 -4.804 1.00 0.00 H new ATOM 0 HH21 ARG A 2 4.345 7.108 -1.610 1.00 0.00 H new ATOM 0 HH22 ARG A 2 4.934 6.744 -3.236 1.00 0.00 H new ATOM 37 N LEU A 3 0.837 3.403 -0.257 1.00 0.00 N ATOM 38 CA LEU A 3 1.411 2.292 -0.994 1.00 0.00 C ATOM 39 C LEU A 3 1.158 0.992 -0.227 1.00 0.00 C ATOM 40 O LEU A 3 0.960 -0.061 -0.832 1.00 0.00 O ATOM 41 CB LEU A 3 2.890 2.552 -1.291 1.00 0.00 C ATOM 42 CG LEU A 3 3.829 1.358 -1.117 1.00 0.00 C ATOM 43 CD1 LEU A 3 4.010 1.015 0.364 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.345 0.155 -1.928 1.00 0.00 C ATOM 0 H LEU A 3 1.514 3.975 0.249 1.00 0.00 H new ATOM 0 HA LEU A 3 0.928 2.190 -1.966 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.976 2.910 -2.317 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.234 3.357 -0.642 1.00 0.00 H new ATOM 0 HG LEU A 3 4.809 1.635 -1.507 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.682 0.162 0.460 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.434 1.872 0.887 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.043 0.766 0.801 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.031 -0.680 -1.786 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.349 -0.133 -1.592 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.309 0.419 -2.985 1.00 0.00 H new ATOM 56 N TYR A 4 1.173 1.108 1.093 1.00 0.00 N ATOM 57 CA TYR A 4 0.948 -0.046 1.948 1.00 0.00 C ATOM 58 C TYR A 4 -0.547 -0.274 2.175 1.00 0.00 C ATOM 59 O TYR A 4 -0.940 -1.255 2.805 1.00 0.00 O ATOM 60 CB TYR A 4 1.610 0.288 3.286 1.00 0.00 C ATOM 61 CG TYR A 4 2.932 1.046 3.155 1.00 0.00 C ATOM 62 CD1 TYR A 4 2.927 2.417 2.986 1.00 0.00 C ATOM 63 CD2 TYR A 4 4.128 0.361 3.204 1.00 0.00 C ATOM 64 CE1 TYR A 4 4.171 3.130 2.862 1.00 0.00 C ATOM 65 CE2 TYR A 4 5.372 1.074 3.081 1.00 0.00 C ATOM 66 CZ TYR A 4 5.332 2.424 2.916 1.00 0.00 C ATOM 67 OH TYR A 4 6.508 3.098 2.799 1.00 0.00 O ATOM 0 H TYR A 4 1.337 1.983 1.591 1.00 0.00 H new ATOM 0 HA TYR A 4 1.356 -0.949 1.493 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.919 0.884 3.883 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.787 -0.638 3.833 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.990 2.953 2.947 1.00 0.00 H new ATOM 0 HD2 TYR A 4 4.131 -0.711 3.335 1.00 0.00 H new ATOM 0 HE1 TYR A 4 4.182 4.202 2.729 1.00 0.00 H new ATOM 0 HE2 TYR A 4 6.315 0.550 3.119 1.00 0.00 H new ATOM 0 HH TYR A 4 7.255 2.466 2.857 1.00 0.00 H new ATOM 77 N SER A 5 -1.343 0.647 1.651 1.00 0.00 N ATOM 78 CA SER A 5 -2.786 0.557 1.789 1.00 0.00 C ATOM 79 C SER A 5 -3.358 -0.378 0.723 1.00 0.00 C ATOM 80 O SER A 5 -4.560 -0.630 0.693 1.00 0.00 O ATOM 81 CB SER A 5 -3.436 1.939 1.688 1.00 0.00 C ATOM 82 OG SER A 5 -4.697 1.888 1.025 1.00 0.00 O ATOM 0 H SER A 5 -1.015 1.460 1.130 1.00 0.00 H new ATOM 0 HA SER A 5 -3.010 0.151 2.775 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.569 2.351 2.688 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.771 2.614 1.150 1.00 0.00 H new ATOM 0 HG SER A 5 -5.083 0.993 1.124 1.00 0.00 H new ATOM 88 N PHE A 6 -2.467 -0.866 -0.130 1.00 0.00 N ATOM 89 CA PHE A 6 -2.868 -1.768 -1.196 1.00 0.00 C ATOM 90 C PHE A 6 -2.987 -3.203 -0.682 1.00 0.00 C ATOM 91 O PHE A 6 -3.052 -4.146 -1.472 1.00 0.00 O ATOM 92 CB PHE A 6 -1.773 -1.709 -2.265 1.00 0.00 C ATOM 93 CG PHE A 6 -0.379 -2.068 -1.748 1.00 0.00 C ATOM 94 CD1 PHE A 6 -0.208 -2.434 -0.449 1.00 0.00 C ATOM 95 CD2 PHE A 6 0.690 -2.021 -2.588 1.00 0.00 C ATOM 96 CE1 PHE A 6 1.087 -2.768 0.031 1.00 0.00 C ATOM 97 CE2 PHE A 6 1.985 -2.353 -2.108 1.00 0.00 C ATOM 98 CZ PHE A 6 2.156 -2.720 -0.808 1.00 0.00 C ATOM 0 H PHE A 6 -1.470 -0.653 -0.104 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.839 -1.471 -1.592 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.035 -2.388 -3.076 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.745 -0.704 -2.687 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.057 -2.471 0.218 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.554 -1.731 -3.620 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.222 -3.060 1.062 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.834 -2.314 -2.774 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.141 -2.973 -0.443 1.00 0.00 H new ATOM 108 N GLY A 7 -3.011 -3.328 0.637 1.00 0.00 N ATOM 109 CA GLY A 7 -3.122 -4.633 1.263 1.00 0.00 C ATOM 110 C GLY A 7 -1.861 -5.466 1.024 1.00 0.00 C ATOM 111 O GLY A 7 -1.231 -5.931 1.973 1.00 0.00 O ATOM 0 H GLY A 7 -2.955 -2.546 1.289 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.285 -4.514 2.334 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.990 -5.158 0.865 1.00 0.00 H new ATOM 115 N LEU A 8 -1.530 -5.628 -0.249 1.00 0.00 N ATOM 116 CA LEU A 8 -0.356 -6.396 -0.625 1.00 0.00 C ATOM 117 C LEU A 8 0.896 -5.541 -0.415 1.00 0.00 C ATOM 118 O LEU A 8 1.507 -5.080 -1.378 1.00 0.00 O ATOM 119 CB LEU A 8 -0.500 -6.933 -2.050 1.00 0.00 C ATOM 120 CG LEU A 8 -1.930 -7.196 -2.525 1.00 0.00 C ATOM 121 CD1 LEU A 8 -2.310 -6.253 -3.670 1.00 0.00 C ATOM 122 CD2 LEU A 8 -2.121 -8.665 -2.907 1.00 0.00 C ATOM 0 H LEU A 8 -2.055 -5.240 -1.033 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.255 -7.274 0.013 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.036 -6.222 -2.734 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.064 -7.863 -2.126 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.607 -6.988 -1.697 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.331 -6.461 -3.989 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.240 -5.220 -3.329 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.630 -6.406 -4.508 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -3.146 -8.824 -3.241 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.433 -8.924 -3.712 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.920 -9.295 -2.041 1.00 0.00 H new HETATM 134 N NH2 A 9 1.241 -5.354 0.851 1.00 0.00 N TER 137 NH2 A 9